N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbutanamide

• ChemBase编号: 586239
• 分子式: C17H18F2N2O2
• 平均质量: 320.3338264
• 单一同位素质量: 320.13363427
• SMILES: c1(c(CNC(=O)CC(C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CC(CC(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C17H18F2N2O2/c1-11(2)8-16(22)21-10-12-4-3-7-20-17(12)23-15-6-5-13(18)9-14(15)19/h3-7,9,11H,8,10H2,1-2H3,(H,21,22)
• InChIKey: COPXDCBSLCACQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbutanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbutanamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.692915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5124056
• LogD (pH = 7.4): 3.5124598
• Log P: 3.5124607
• 摩尔折射率: 82.5819 cm^3
• 极化性: 31.394094 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.81
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6